SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 18:09:14 2021
No. of days remaining = 365
Empirical Formula: Rb64 S32 = 96 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium sulfide (Rb2S) (ICSD 1009010)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3397.07058 KCAL/MOL = -14213.34329 KJ/MOL
H.o.F. per unit cell = -106.15846 KCAL, for 32 unit cells, unit cell = Rb2 S1
TOTAL ENERGY = -6130.60671 EV
ELECTRONIC ENERGY = -6998442.21612 EV
CORE-CORE REPULSION = 6992311.60941 EV
VOLUME OF UNIT CELL = 668.672 CUBIC ANGSTROMS
DENSITY = 2.016 GRAMS/CC
A = 8.911 ANGSTROMS
B = 9.764 ANGSTROMS
C = 7.946 ANGSTROMS
ALPHA = 89.958 DEGREES
BETA = 89.966 DEGREES
GAMMA = 104.721 DEGREES
VOLUME OF CLUSTER = 5349.37896 ANGSTROMS**3 = 3221.469 CM**3/MOLE
GRADIENT NORM = 4.76300 = 0.48612 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 7.119898 EV
HOMO LUMO ENERGIES (EV) = -7.120 -5.266
MOLECULAR WEIGHT = 6495.8592
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.01 GPa
Tv( 98) Pressure: -0.02 GPa
Tv( 99) Pressure: -0.00 GPa
SCF CALCULATIONS = 9
WALL-CLOCK TIME = 5 MINUTES AND 30.770 SECONDS
COMPUTATION TIME = 5 MINUTES AND 24.963 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium sulfide (Rb2S) (ICSD 1009010)
Rb -1.22267816 +1 -0.84799954 +1 0.43230754 +1
Rb -7.91599267 +1 -0.70898575 +1 2.22721993 +1
Rb -5.24723670 +1 -3.67295962 +1 -0.42732869 +1
Rb -1.42206178 +1 3.95075792 +1 -0.55911164 +1
Rb -5.35323816 +1 1.12455455 +1 -1.50986550 +1
Rb -3.88142452 +1 -2.55209881 +1 4.15876752 +1
Rb -4.00912969 +1 2.12254600 +1 3.15826000 +1
Rb -2.58507774 +1 -1.95561189 +1 -4.14557429 +1
S -4.54435179 +1 -0.72810566 +1 1.24700897 +1
S 1.92100997 +1 3.82639696 +1 -1.35631966 +1
S 1.59800524 +1 -1.15783176 +1 2.44606144 +1
S 0.38527411 +1 -2.16826802 +1 -2.37773177 +1
Rb 4.07272808 +1 3.18771563 +1 5.91797078 +1
Rb -2.63539518 +1 3.25171847 +1 7.74540140 +1
Rb 0.03001903 +1 0.28911165 +1 5.09717581 +1
Rb 1.40153331 +1 6.15686191 +1 8.56198093 +1
Rb -0.05661614 +1 5.06749026 +1 4.02144717 +1
Rb 1.49271008 +1 1.36871777 +1 9.63560445 +1
Rb -1.26179998 +1 4.44835723 +1 12.28226083 +1
Rb 2.71997388 +1 1.97830179 +1 1.39038223 +1
S 0.71779728 +1 3.21685838 +1 6.82918023 +1
S 4.75082452 +1 6.11261100 +1 7.63725325 +1
S 4.42967449 +1 1.13719575 +1 11.44874121 +1
S 5.66596622 +1 1.75741197 +1 3.22590100 +1
Rb 4.04275200 +1 2.69315963 +1 -6.98756970 +1
Rb -2.66327135 +1 2.81324354 +1 -5.21740310 +1
Rb 0.00608054 +1 -0.13961363 +1 -7.85806109 +1
Rb 3.83710526 +1 7.49124389 +1 -7.98686752 +1
Rb -0.09055540 +1 4.66479770 +1 -8.93001681 +1
Rb 1.37278181 +1 0.97508728 +1 -3.27967272 +1
Rb 1.25201702 +1 5.65845830 +1 -4.27023324 +1
Rb 2.67461649 +1 1.58296071 +1 -11.56715745 +1
S 0.71797840 +1 2.80520555 +1 -6.18198459 +1
S 7.16956653 +1 7.35062664 +1 -8.80360825 +1
S 6.86377033 +1 2.37775682 +1 -4.97018245 +1
S 5.64719001 +1 1.36462642 +1 -9.80030569 +1
Rb 9.33416527 +1 6.71862262 +1 -1.50644337 +1
Rb 2.62322132 +1 6.78026604 +1 0.31530709 +1
Rb 5.29044401 +1 3.82082058 +1 -2.32216149 +1
Rb 6.66393433 +1 9.69118095 +1 1.14149442 +1
Rb 5.20833811 +1 8.60211751 +1 -3.40275308 +1
Rb 6.75449217 +1 4.89718981 +1 2.21250938 +1
Rb 3.98826872 +1 7.98404106 +1 4.85007292 +1
Rb 7.97283394 +1 5.51500461 +1 -6.04430091 +1
S 5.98089525 +1 6.74913763 +1 -0.58736040 +1
S 10.00251974 +1 9.64691188 +1 0.20712045 +1
S 9.69488461 +1 4.67273284 +1 4.02214701 +1
S 10.91467045 +1 5.29321362 +1 -4.20908184 +1
Rb 3.39600954 +1 -7.30089842 +1 0.62517635 +1
Rb -3.29006510 +1 -7.15727204 +1 2.41493088 +1
Rb -0.62340287 +1 -10.11609856 +1 -0.23611759 +1
Rb 3.19804180 +1 -2.50235918 +1 -0.36551925 +1
Rb -0.72751018 +1 -5.32381923 +1 -1.31979034 +1
Rb 0.72948131 +1 -8.99276668 +1 4.35164901 +1
Rb 0.61817575 +1 -4.31948507 +1 3.35455783 +1
Rb 2.03694636 +1 -8.40801013 +1 -3.95563787 +1
S 0.07650443 +1 -7.15786862 +1 1.43717553 +1
S 6.52631556 +1 -2.61677710 +1 -1.15053067 +1
S 6.21138967 +1 -7.62600528 +1 2.64814960 +1
S 5.01507788 +1 -8.62475223 +1 -2.18189011 +1
Rb 8.68864473 +1 -3.25331074 +1 6.10469815 +1
Rb 1.99036243 +1 -3.19976289 +1 7.94664167 +1
Rb 4.64046734 +1 -6.15770368 +1 5.29538581 +1
Rb 6.03146398 +1 -0.29412794 +1 8.75232215 +1
Rb 4.57064928 +1 -1.38724876 +1 4.21825487 +1
Rb 6.11415644 +1 -5.08292293 +1 9.82395453 +1
Rb 3.37749198 +1 -2.00338103 +1 12.47708870 +1
Rb 7.32827285 +1 -4.47759916 +1 1.58518906 +1
S 5.33222469 +1 -3.22562776 +1 7.02615625 +1
S 9.37783482 +1 -0.32800251 +1 7.83142807 +1
S 9.05498988 +1 -5.32267478 +1 11.64653376 +1
S 10.28184283 +1 -4.70039655 +1 3.40790636 +1
Rb 8.66201595 +1 -3.75995734 +1 -6.79285608 +1
Rb 1.96257368 +1 -3.63293552 +1 -5.02593752 +1
Rb 4.63247886 +1 -6.57626476 +1 -7.66071664 +1
Rb 8.45718884 +1 1.03670119 +1 -7.79368417 +1
Rb 4.53490753 +1 -1.78304488 +1 -8.73635684 +1
Rb 5.98493689 +1 -5.46740094 +1 -3.08175984 +1
Rb 5.88048547 +1 -0.78395072 +1 -4.06696350 +1
Rb 7.29673104 +1 -4.87010261 +1 -11.37757719 +1
S 5.34106069 +1 -3.61905081 +1 -5.98234447 +1
S 11.77304693 +1 0.91227094 +1 -8.60427800 +1
S 11.47972513 +1 -4.09093585 +1 -4.76788592 +1
S 10.27550369 +1 -5.08703325 +1 -9.60107713 +1
Rb 13.94954369 +1 0.27454174 +1 -1.32531221 +1
Rb 7.25099793 +1 0.32490809 +1 0.51930326 +1
Rb 9.90033162 +1 -2.62474291 +1 -2.12775050 +1
Rb 11.29496360 +1 3.23836799 +1 1.33172286 +1
Rb 9.83492735 +1 2.14992687 +1 -3.20449793 +1
Rb 11.37520526 +1 -1.55311584 +1 2.40298628 +1
Rb 8.62485977 +1 1.53124011 +1 5.04270224 +1
Rb 12.58113833 +1 -0.94164941 +1 -5.85250626 +1
S 10.59780175 +1 0.30620624 +1 -0.39255112 +1
S 14.62937208 +1 3.20308157 +1 0.39965773 +1
S 14.31760242 +1 -1.78440232 +1 4.22482507 +1
S 15.53074881 +1 -1.16745330 +1 -4.03231662 +1
Tv 8.09750599 +1 6.22657539 +1 14.60357479 +1
Tv 10.49158546 +1 7.05756366 +1 -14.88278495 +1
Tv 9.25500450 +1 -12.91318831 +1 0.38559828 +1